Obviously, the dmat numbers are complex, i.e. you have the real and
imaginary part of each element in case.dmatup/dn and thus 14 numbers in
each row.
Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani:
Dear Wien2k community
I couldn't fully understand the format of case.dmatup/dn.
As Dr. Tran said, in init.f, I could see
"read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)"
However, I couldn't match it with my output.
1 atom density matrix
3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system
2.3099740451500E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
1.5580860594598E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
-1.7305140818674E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
-1.6763253156769E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
5.4557511928039E-02 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
8.4579052885079E-03 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
3.0032529797258E-02 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
1.5580860594598E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
3.2530979619819E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
-2.7026102102781E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
-1.7305140818674E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
8.4579052885079E-03 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
5.3488899712734E-02 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
8.4579052885079E-03 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
-1.7305140818674E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
-2.7026102102781E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
3.2530979619819E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
1.5580860594598E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
3.0032529797258E-02 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
8.4579052885079E-03 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
5.4557511928039E-02 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
-1.6763253156769E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
-1.7305140818674E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
1.5580860594598E-01 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00
2.3099740451500E-01 0.0000000000000E+00
in the corresponding case.scf2 I see:
Density matrix block, real part. L= 3
0.23097 0.00000 0.15582 0.00000 -0.17306 0.00000 -0.16764
0.00000 0.05457 0.00000 0.00844 0.00000 0.03003 0.00000
0.15582 0.00000 0.32532 0.00000 -0.27026 0.00000 -0.17306
0.00000 0.00844 0.00000 0.05347 0.00000 0.00844 0.00000
-0.17306 0.00000 -0.27026 0.00000 0.32532 0.00000 0.15582
0.00000 0.03003 0.00000 0.00844 0.00000 0.05457 0.00000
-0.16764 0.00000 -0.17306 0.00000 0.15582 0.00000 0.23097
case.scf2 okay for me. But can someone please let me know how the rows
in case.dmat are labled??
Thank you very much for your time
Jayangani
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>
*Sent:* Friday, July 26, 2019 6:06:05 AM
*To:* A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
*Subject:* Re: [Wien] how to control occupancy matrix
Hi,
The steps are:
1) Edit the files case.dmatup and case.dmatdn and manually
change the occupation. To understand the format of case.dmatup/dn,
you have to look at how these files are read in
$WIENROOT/SRC_orb/init.f (search for the read(ifile) statements).
2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and
case.vorbdn.
3) Do a calculation with the option -orbc:
runsp_lapw -orbc ...
This calculation will force the system to have the chosen occupation.
4) Save the calculation with save_lapw
5) Do the final calculation with -orb:
runsp_lapw -orb ...
F. Tran
On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote:
Date: Fri, 26 Jul 2019 13:35:23
From: "Ranasinghe, Jayangani" <jir...@mail.usask.ca>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] how to control occupancy matrix
Dear wien2k community
What is the procedure to control the occupancy matrix in Wien2k to tackle the
meta-stable states of f-electron
system?
Thank you
Jayangani
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